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2890-96-2

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Basic Information
CAS No.: 2890-96-2
Name: (6S)-bicyclo[2.2.1]hept-2-ene-6-carbonitrile
Article Data: 8
Molecular Structure:
Molecular Structure of 2890-96-2 ((6S)-bicyclo[2.2.1]hept-2-ene-6-carbonitrile)
Formula: C8H9N
Molecular Weight: 119.166
Synonyms: 5-Norbornene-2-carbonitrile,exo- (8CI);Bicyclo[2.2.1]hept-5-ene-2-carbonitrile, exo-;NSC 76083;exo-5-Cyano-2-norbornene;exo-5-Cyanonorbornene;exo-5-Norbornene-2-carbonitrile;
Density: 1.06g/cm3
Boiling Point: 205.2 °C at 760 mmHg
Flash Point: 65.6 °C
PSA: 23.79000
LogP: 1.72218
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    Molecular Formula C8H9N Molecular Weight 119.16 CAS Registry Number 2890-96-2 Nameexo-Bicyclo[2.2.1]hept-5-ene-2-carbonitr…

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Specification

The exo-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile, with CAS registry number 2890-96-2, has the systematic name of (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile. And its IUPAC name is (5S)-bicyclo[2.2.1]hept-2-ene-5-carbonitrile. Besides this, it is also called bicyclo[2.2.1]hept-5-ene-2-carbonitrile, (1R,2S,4R)-.

Physical properties of exo-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 4.41; (6)ACD/BCF (pH 7.4): 4.41; (7)ACD/KOC (pH 5.5): 100.72; (8)ACD/KOC (pH 7.4): 100.72; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 34.78 cm3; (15)Molar Volume: 112.3 cm3; (16)Polarizability: 13.78×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Enthalpy of Vaporization: 44.14 kJ/mol; (19)Vapour Pressure: 0.254 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C[C@H]2C[C@H]/1C[C@@H]2\C=C\1
(2)InChI: InChI=1/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8-/m1/s1
(3)InChIKey: BMAXQTDMWYDIJX-GJMOJQLCBY
(4)Std. InChI: InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8-/m1/s1
(5)Std. InChIKey: BMAXQTDMWYDIJX-GJMOJQLCSA-N